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On the detection of multiple-binding modes of ligands to proteins, from biological, structural, and modeling data

  1. Author:
    Lewis, P. J.
    de Jonge, M.
    Daeyaert, F.
    Koymans, L.
    Vinkers, M.
    Heeres, J.
    Janssen, P. A. J.
    Arnold, E.
    Das, K.
    Clark, A. D.
    Hughes, S. H.
    Boyer, P. L.
    de Bethune, M. P.
    Pauwels, R.
    Andries, K.
    Kukla, M.
    Ludovici, D.
    De Corte, B.
    Kavash, R.
    Ho, C.

  2. Author Address

    Janssen Pharmaceut NV, J&JPRD, Ctr Mol Design, Vosselaar, Belgium Janssen Pharmaceut NV, J&JPRD, Ctr Mol Design, Vosselaar, Belgium Rutgers State Univ, Ctr Biotechnol & Med, Piscataway, NJ 08855 USA Rutgers State Univ, Dept Chem & Biol Chem, Piscataway, NJ 08855 USA NCI, NIH, HIV Drug Resistance Program, Frederick, MD 21701 USA Tibotec Virco, Mechelen, Belgium Janssen Pharmaceut NV, J&JPRD, Dept Virol, Beerse, Belgium J&JPRD, Dept Chem, Spring House, PA USA Lewis PJ Janssen Pharmaceut NV, J&JPRD, Ctr Mol Design, Vosselaar, Belgium
    1. Year: 2003
  2. Journal: Journal of Computer-Aided Molecular Design
    1. 17
    2. 2
    3. Pages: 129-134
  4. Type of Article: Article
  1. Abstract:

    There are several indications that a given compound or a set of related compounds can bind in different modes to a specific binding site of a protein. This is especially evident from X- ray crystallographic structures of ligand-protein complexes. The availability of multiple binding modes of a ligand in a binding site may present an advantage in drug design when simultaneously optimizing several criteria. In the case of the design of anti-HIV compounds we observed that the more active compounds that are also resilient against mutation of the non- nucleoside binding site of HIV1-reverse transcriptase make use of more binding modes than the less active and resilient compounds.

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